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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -133.534373 |
| Energy at 298.15K | -133.539802 |
| HF Energy | -133.081295 |
| Nuclear repulsion energy | 71.359109 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3750 | 3527 | 21.16 | |||
| 2 | A | 3626 | 3411 | 14.31 | |||
| 3 | A | 3355 | 3155 | 9.49 | |||
| 4 | A | 3261 | 3067 | 7.72 | |||
| 5 | A | 3242 | 3050 | 7.39 | |||
| 6 | A | 1739 | 1636 | 147.39 | |||
| 7 | A | 1685 | 1585 | 27.87 | |||
| 8 | A | 1488 | 1400 | 3.37 | |||
| 9 | A | 1359 | 1278 | 10.97 | |||
| 10 | A | 1310 | 1232 | 39.79 | |||
| 11 | A | 1092 | 1027 | 15.62 | |||
| 12 | A | 1002 | 943 | 36.08 | |||
| 13 | A | 976 | 918 | 4.64 | |||
| 14 | A | 775 | 729 | 76.36 | |||
| 15 | A | 735 | 691 | 108.34 | |||
| 16 | A | 638 | 600 | 221.15 | |||
| 17 | A | 466 | 439 | 3.32 | |||
| 18 | A | 343 | 323 | 50.10 |
| A | B | C |
|---|---|---|
| 1.87078 | 0.33325 | 0.28537 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.252 | -0.200 | 0.016 |
| C2 | 0.068 | 0.437 | 0.001 |
| N3 | -1.188 | -0.171 | -0.090 |
| H4 | 1.319 | -1.280 | 0.023 |
| H5 | 2.170 | 0.365 | 0.001 |
| H6 | 0.030 | 1.520 | -0.017 |
| H7 | -1.193 | -1.155 | 0.138 |
| H8 | -1.931 | 0.322 | 0.382 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3443 | 2.4422 | 1.0820 | 1.0783 | 2.1106 | 2.6279 | 3.2465 | C2 | 1.3443 | 1.3987 | 2.1246 | 2.1026 | 1.0837 | 2.0366 | 2.0391 | N3 | 2.4422 | 1.3987 | 2.7436 | 3.4013 | 2.0849 | 1.0107 | 1.0091 | H4 | 1.0820 | 2.1246 | 2.7436 | 1.8526 | 3.0831 | 2.5179 | 3.6413 | H5 | 1.0783 | 2.1026 | 3.4013 | 1.8526 | 2.4319 | 3.6935 | 4.1191 | H6 | 2.1106 | 1.0837 | 2.0849 | 3.0831 | 2.4319 | 2.9459 | 2.3329 | H7 | 2.6279 | 2.0366 | 1.0107 | 2.5179 | 3.6935 | 2.9459 | 1.6691 | H8 | 3.2465 | 2.0391 | 1.0091 | 3.6413 | 4.1191 | 2.3329 | 1.6691 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.815 | C1 | C2 | H6 | 120.372 | |
| C2 | C1 | H4 | 121.872 | C2 | C1 | H5 | 120.029 | |
| C2 | N3 | H7 | 114.436 | C2 | N3 | H8 | 114.784 | |
| N3 | C2 | H6 | 113.649 | H4 | C1 | H5 | 118.089 | |
| H7 | N3 | H8 | 111.451 |